MMsINC Database Search


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MMsINC code: MMs01362311

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1n(cc(\C=N\N)c1-c1cc2c(cc1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H16N4/c21-22-13-18-14-24(19-8-2-1-3-9-19)23-20(18)17-11-10-15-6-4-5-7-16(15)12-17/h1-14H,21H2/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.279 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.99865	SlogP: 3.9851	Reactive groups: 0

Topological Properties
Globularity: 0.0317085	Sterimol/B1: 3.09862	Sterimol/B2: 3.16841	Sterimol/B3: 3.36352
Sterimol/B4: 7.89859	Sterimol/L: 17.0452

Surface and Volume Properties
Accessible surface: 574.458	Positive charged surface: 316.263	Negative charged surface: 249.011	Volume: 312.75
Hydrophobic surface: 456.598	Hydrophilic surface: 117.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.